Information card for entry 7244423

Structure parameters

• Common name: 1SCB
• Formula: C14 H11 N S
• Calculated formula: C14 H11 N S
• SMILES: S(c1ccc(cc1)c1ccc(cc1)C#N)C
• Title of publication: Effects of alkylthio groups on phase transitions of organic molecules and liquid crystals: a comparative study with alkyl and alkoxy groups
• Authors of publication: Arakawa, Yuki; Ishida, Yuko; Shiba, Takuma; Igawa, Kazunobu; Sasaki, Shunsuke; Tsuji, Hideto
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 1877 - 1890
• a: 9.3222 ± 0.0003 Å
• b: 13.9997 ± 0.0005 Å
• c: 13.3672 ± 0.0005 Å
• α: 90°
• β: 99.663 ± 0.004°
• γ: 90°
• Cell volume: 1719.78 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No